3-ethenyl-4-methylsulfanylhexa-1,3,5-triene

C9H12S — CID 142108802

IUPAC3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
SMILESC=CC(C=C)=C(C=C)SC
InChIInChI=1S/C9H12S/c1-5-8(6-2)9(7-3)10-4/h5-7H,1-3H2,4H3
InChIKeySGVXHTQBMRDGNE-UHFFFAOYSA-N
MW152.26 g/mol
LogP3.16
Rot. Bonds4

About 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene

3-ethenyl-4-methylsulfanylhexa-1,3,5-triene (PubChem CID 142108802) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
PubChem CID142108802
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
SMILESC=CC(C=C)=C(C=C)SC
InChIInChI=1S/C9H12S/c1-5-8(6-2)9(7-3)10-4/h5-7H,1-3H2,4H3
InChIKeySGVXHTQBMRDGNE-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-4-chloro-3-methylsulfanylhepta-1,3,5-triene
CID 143094066
(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one
CID 142969855
(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene
CID 145340420
ethane;3-ethenyl-4-methylhexa-1,3,5-triene
CID 162531355
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene
CID 142110830
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
CID 163553317
vinylsiloxanol
CID 18696394
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
3-ethenyl-4-fluorohexa-1,3,5-triene
CID 143823986
(3Z)-4-bromohexa-1,3,5-trien-3-amine;ethane
CID 143722331

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene?
The IUPAC name of 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene (CID 142108802) is 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene?
The canonical SMILES for 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene is C=CC(C=C)=C(C=C)SC.
What is the InChIKey of 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene?
The InChIKey is SGVXHTQBMRDGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-5-8(6-2)9(7-3)10-4/h5-7H,1-3H2,4H3.
What are the key properties of 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene?
3-ethenyl-4-methylsulfanylhexa-1,3,5-triene has a molecular weight of 152.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 142108802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).